[7-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 690322
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)c([nH]nc1C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H16FN3O/c1-7-13(8(2)18-17-7)12-5-10(15)3-9-4-11(6-16)19-14(9)12/h3,5,11H,4,6,16H2,1-2H3,(H,17,18)
• InChIKey: MELZEZSMOWRHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -1.72
• Polar Surface Area: 63.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.900074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4242787
• LogD (pH = 7.4): -0.33689776
• Log P: 1.5432891
• Molar Refractivity: 72.232 cm^3
• Polarizability: 28.180368 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1